Skip to content

Macs in Chemistry

A site for chemists using Macs in Chemistry

  • Home
  • Blog
  • Hints and Tutorials
    • Hints and Tutorials
      • Applescript
      • Other Tips
      • Jupyter Notebook
      • Vortex Scripts
  • iBabel
  • Science Apps
  • Reviews
    • Reviews
    • Apple Silicon
    • Software Reviews
      • Reviews
      • Data Analysis Tools
        • Open Source Python Data Science Libraries
      • Spectroscopy
      • Open Source Cheminformatics Toolkits
  • Fortran on a Mac
    • Fortran on a Mac
    • News items

Author: chris

  • Home
  • chris
  • Page 31
Hints and Tutorials Vortex Scripts

Vortex script for Substructure searching very large compound collections.

11 March 202312 April 2023 chris

In an earlier script I described the use of the ability to script multiple sub-structure searches using SMARTS. There are many occasions when this sort

Read More
Hints and Tutorials Vortex Scripts

Vortex script for Accessing ChEMBL web services

11 March 202311 May 2023 chris

ChEMBL is a manually curated chemical database of bioactive molecules . It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory

Read More
Hints and Tutorials Vortex Scripts

Vortex script for Matching muliple SMARTS queries such as PAINS

11 March 202312 April 2023 chris

One of the really neat features of the latest version of Vortex (> build 29622) is the ability to script multiple sub-structure searches using SMARTS.

Read More
Hints and Tutorials Vortex Scripts

Displaying web pages in Vortex

11 March 202315 May 2023 chris

Well things can change quickly at times, in the last tutorial I wrote.. Vortex has a limited capacity to render HTML, it is however a

Read More
Hints and Tutorials Vortex Scripts

Adding images to Vortex

11 March 20232 June 2023 chris

Vortex has a limited capacity to render HTML, it is however a very limited ability so there is no support for javascript or CSS but

Read More
Hints and Tutorials Vortex Scripts

Implementing a CNS penetration algorithm in Vortex

11 March 202312 April 2023 chris

It is clear from many publications that a number of physicochemical properties influence central nervous system (CNS) penetration and it is often possible to play

Read More
Hints and Tutorials Vortex Scripts

Using Un1Chem from within Vortex

11 March 20236 April 2023 chris

Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical

Read More
Hints and Tutorials Vortex Scripts

Using MOE to dock ligands selected in Vortex

11 March 202329 June 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

Read More
Hints and Tutorials Vortex Scripts

Vortex script using predictive models on OCHEM

11 March 202312 May 2023 chris

About OCHEM OCHEM is a free open access site of annotated models and chemical data. OCHEM contains 1831772 experimental records for about 477 properties collected from

Read More
Hints and Tutorials Vortex Scripts

Vortex using MOE listener

11 March 20237 May 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

Read More

Posts pagination

Previous 1 … 30 31 32 … 36 Next

Recent Posts

  • Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.
  • OpenADMET Challenge
  • MayaChemTools updated
  • BindFlow
  • ChEMBL 36 is out
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

Bluesky feed

  • Get to this post

    @macinchem.bsky.social 15 hours

    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

    https://macinchem.org/2025/10/08/use-the-foundation-models-framework-to-access-the-on-device-llm-that-powers-apple-intelligence/
  • Get to this post

    @macinchem.bsky.social 4 days

    OpenADMET Challenge

    https://macinchem.org/2025/10/05/openadmet-challenge/
  • Get to this post

    @macinchem.bsky.social 1 week

    MayaChemTools updated

    https://macinchem.org/2025/10/02/mayachemtools-updated-3/
  • Get to this post

    @macinchem.bsky.social 1 week

    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

    macinchem.org

  • Get to this post

    @macinchem.bsky.social 1 week

    BindFlow

    https://macinchem.org/2025/09/29/bindflow/

Archives

  • October 2025
  • September 2025
  • August 2025
  • July 2025
  • June 2025
  • May 2025
  • April 2025
  • March 2025
  • February 2025
  • January 2025
  • December 2024
  • November 2024
  • October 2024
  • September 2024
  • August 2024
  • July 2024
  • June 2024
  • May 2024
  • April 2024
  • March 2024
  • February 2024
  • January 2024
  • December 2023
  • November 2023
  • October 2023
  • September 2023
  • July 2023
  • June 2023
  • May 2023
  • April 2023
  • March 2023
  • February 2023

Categories

  • Applescript
  • Data Analysis Tools
  • Fortran on a Mac
  • Hints and Tutorials
  • iBabel
  • Jupyter Notebook
  • Macinchem Blog
  • meetings
  • Other Tips
  • Reviews
  • Science Apps
  • Software Reviews
  • Spectroscopy
  • Uncategorised
  • Vortex Scripts
  • Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.
  • OpenADMET Challenge
  • MayaChemTools updated
  • BindFlow
  • ChEMBL 36 is out
All Rights Reserved 2024.
Proudly powered by WordPress | Theme: Fairy by Candid Themes.
We use cookies to ensure that we give you the best experience on our website. If you continue to use this site we will assume that you are happy with it.